Hepta-Coordination. Synthesis and Characterization of the IOF52- Dianion, an XOF5E Compound

Abstract

The new IOF5(sup 2-) dianion was prepared in the form of its cesium salt by heating stoichiometric amounts of CsF, I2O5 and IF5 to 162 deg C for 14 days. The white stable solid was characterized by vibrational spectroscopy. A normal coordinate analysis was carried out with the help of ab initio calculations at the HF/ECP/DZP level of theory and resulted in an excellent agreement between observed and calculated frequencies. The structure of IOF5(sup 2-) is that of a pentagonal bipyramid with five equatorial fluorine ligands, and an oxygen atom and one sterically active free valence electron pair occupying the two axial positions. The structure is very similar to that, previously established by vibrational spectroscopy and X-ray diffraction for isoelectronic XeOF5(-), and represents only the second example of a heptacoordinated XOF5E (E = free valence electron pair) main group species. The possible existence of the IOF6(3-) trianion is briefly discussed.

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Document Details

Document Type
Technical Report
Publication Date
Jan 06, 1999
Accession Number
ADA408589

Entities

People

  • David A. Dixon
  • Jerry A. Boatz
  • Karl O. Christe
  • William W. Wilson

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Air Force Research Laboratories
  • Computational Science
  • Diffraction
  • Electronic Structure Theory
  • First Principles Calculations
  • Fluorine
  • Frequency
  • Infrared Spectra
  • Military Research
  • Raman Spectra
  • Raman Spectroscopy
  • Spectra
  • Spectroscopy
  • Vibrational Spectra
  • X Rays
  • X-Ray Diffraction

Readers

  • Organic Chemistry
  • Quantum Chemistry

Technology Areas

  • Microelectronics